Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL135645

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CO/N=C(\C#N)C12CCCN(CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL135645
Phase Preclinical
Structure Type MOL
InChI Key WJIDIDMJHVMZSA-FMIVXFBMSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

193.2
MW (Da)
1.00
ALogP
4
HBA
0
HBD
48.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H15N3O
MW 193.25
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.18

Activity Summary

IC50 8 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 7.96 7.31 11.0 4
Muscarinic acetylcholine receptor M3
CHEMBL245
 IC50 7.55 7.55 28.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 7.51 7.51 31.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 IC50 7.31 7.31 49.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 7.0 7.0 99.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 11.0 nM 7.96 In vitro affinity evaluated using [3H]- oxotremorine as radioligand in rat cereb... 9435896
Muscarinic acetylcholine receptor IC50 = 11.0 nM 7.96 In vitro inhibition of oxotremorine-M (OXO-M) binding to muscarinic receptors of... -
Muscarinic acetylcholine receptor M3 IC50 = 28.0 nM 7.55 In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB)radioligand i... 9435896
Muscarinic acetylcholine receptor M2 IC50 = 31.0 nM 7.51 In vitro affinity is evaluated, using quinuclidinyl benzilate (QNB) as radioliga... 9435896
Muscarinic acetylcholine receptor M4 IC50 = 49.0 nM 7.31 In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) radioligand ... 9435896
Muscarinic acetylcholine receptor M1 IC50 = 99.0 nM 7.0 In vitro affinity against human Muscarinic acetylcholine receptor M1 using quinu... 9435896
Muscarinic acetylcholine receptor IC50 = 220.0 nM 6.66 In vitro affinity evaluated using [3H]- quinuclidinyl benzilate as radioligand i... 9435896
Muscarinic acetylcholine receptor IC50 = 220.0 nM 6.66 In vitro inhibition of [3H]quinuclidinyl benzilate (QNB) binding to muscarinic r... -

Literature References

PubMed DOI Target Context # Activities
9435896 10.1021/jm9702903 No relevant target 3
9435896 10.1021/jm9702903 Rattus norvegicus 3
- 10.1016/S0960-894X(00)80533-8 Muscarinic acetylcholine receptor 3
9435896 10.1021/jm9702903 Muscarinic acetylcholine receptor 2
9435896 10.1021/jm9702903 Muscarinic acetylcholine receptor M1 2
9435896 10.1021/jm9702903 NON-PROTEIN TARGET 2
- 10.1016/S0960-894X(00)80533-8 Rattus norvegicus 2
- 10.1016/S0960-894X(00)80533-8 No relevant target 2
9435896 10.1021/jm9702903 Muscarinic acetylcholine receptor M2 1
9435896 10.1021/jm9702903 Muscarinic acetylcholine receptor M3 1
9435896 10.1021/jm9702903 Muscarinic acetylcholine receptor M4 1
- 10.1016/S0960-894X(00)80533-8 NON-PROTEIN TARGET 1
- 10.1016/S0960-894X(00)80533-8 ADMET 1

Data from ChEMBL 36 via Core Engine